FMO DATABASE

FMODB ID: QVYYY

Calculation Name: 2OCY-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OCY

Chain ID: B

ChEMBL ID:

UniProt ID: P17065

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	149
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-813064.229591
FMO2-HF: Nuclear repulsion	752417.843331
FMO2-HF: Total energy	-60646.38626
FMO2-MP2: Total energy	-60824.033067

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:14:SER)

Summations of interaction energy for fragment #1(B:14:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-9.367	-5.019	4.262	-3.267	-5.342	0.021

Interaction energy analysis for fragmet #1(B:14:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.026

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	16	ALA	0	0.014	0.024	2.289	-7.758	-4.444	2.634	-2.553	-3.395	0.024
4	B	17	LEU	0	0.051	0.018	2.365	-2.878	-2.077	1.629	-0.657	-1.772	-0.003
5	B	18	SER	0	-0.006	0.011	4.209	0.515	0.748	-0.001	-0.057	-0.175	0.000
6	B	19	THR	0	0.047	0.013	5.825	0.410	0.410	0.000	0.000	0.000	0.000
7	B	20	GLN	0	0.058	0.032	8.150	0.074	0.074	0.000	0.000	0.000	0.000
8	B	21	LEU	0	-0.038	-0.005	8.614	0.077	0.077	0.000	0.000	0.000	0.000
9	B	22	ILE	0	0.019	-0.010	9.873	0.121	0.121	0.000	0.000	0.000	0.000
10	B	23	GLU	-1	-0.817	-0.892	11.927	-0.063	-0.063	0.000	0.000	0.000	0.000
11	B	24	SER	0	-0.116	-0.057	13.265	0.051	0.051	0.000	0.000	0.000	0.000
12	B	25	VAL	0	-0.006	-0.023	13.777	0.007	0.007	0.000	0.000	0.000	0.000
13	B	26	ASP	-1	-0.888	-0.931	16.106	-0.133	-0.133	0.000	0.000	0.000	0.000
14	B	27	LYS	1	0.882	0.912	17.155	0.171	0.171	0.000	0.000	0.000	0.000
15	B	28	GLN	0	-0.047	-0.009	17.088	0.026	0.026	0.000	0.000	0.000	0.000
16	B	29	SER	0	0.047	0.015	20.056	0.019	0.019	0.000	0.000	0.000	0.000
17	B	30	HIS	0	-0.040	-0.019	21.652	0.023	0.023	0.000	0.000	0.000	0.000
18	B	31	LEU	0	-0.023	-0.007	22.925	0.015	0.015	0.000	0.000	0.000	0.000
19	B	32	GLU	-1	-0.904	-0.951	24.050	-0.136	-0.136	0.000	0.000	0.000	0.000
20	B	33	GLU	-1	-0.891	-0.905	26.622	-0.075	-0.075	0.000	0.000	0.000	0.000
21	B	34	GLN	0	0.021	-0.004	28.078	0.005	0.005	0.000	0.000	0.000	0.000
22	B	35	LEU	0	-0.003	0.018	28.428	0.009	0.009	0.000	0.000	0.000	0.000
23	B	36	ASN	0	0.014	-0.013	29.322	0.012	0.012	0.000	0.000	0.000	0.000
24	B	37	LYS	1	0.820	0.905	32.238	0.081	0.081	0.000	0.000	0.000	0.000
25	B	38	SER	0	-0.010	0.001	33.385	0.004	0.004	0.000	0.000	0.000	0.000
26	B	39	LEU	0	0.004	-0.013	33.308	0.005	0.005	0.000	0.000	0.000	0.000
27	B	40	LYS	1	0.964	0.972	35.978	0.062	0.062	0.000	0.000	0.000	0.000
28	B	41	THR	0	-0.032	-0.017	38.090	0.005	0.005	0.000	0.000	0.000	0.000
29	B	42	ILE	0	0.041	0.042	38.033	0.004	0.004	0.000	0.000	0.000	0.000
30	B	43	ALA	0	-0.039	-0.018	40.351	0.003	0.003	0.000	0.000	0.000	0.000
31	B	44	SER	0	-0.110	-0.061	42.170	0.003	0.003	0.000	0.000	0.000	0.000
32	B	45	GLN	0	0.009	-0.009	43.528	0.001	0.001	0.000	0.000	0.000	0.000
33	B	46	LYS	1	0.890	0.945	44.022	0.050	0.050	0.000	0.000	0.000	0.000
34	B	47	ALA	0	0.119	0.071	46.393	0.001	0.001	0.000	0.000	0.000	0.000
35	B	48	ALA	0	-0.003	-0.005	49.542	0.001	0.001	0.000	0.000	0.000	0.000
36	B	49	ILE	0	0.003	0.006	46.444	0.001	0.001	0.000	0.000	0.000	0.000
37	B	50	GLU	-1	-0.824	-0.912	48.476	-0.043	-0.043	0.000	0.000	0.000	0.000
38	B	51	ASN	0	-0.079	-0.053	50.810	0.002	0.002	0.000	0.000	0.000	0.000
39	B	52	TYR	0	-0.035	0.002	51.291	0.001	0.001	0.000	0.000	0.000	0.000
40	B	53	ASN	0	-0.040	-0.039	48.949	0.001	0.001	0.000	0.000	0.000	0.000
41	B	54	GLN	0	0.014	0.027	53.058	0.000	0.000	0.000	0.000	0.000	0.000
42	B	55	LEU	0	0.063	0.043	56.006	0.001	0.001	0.000	0.000	0.000	0.000
43	B	56	LYS	1	0.903	0.947	51.599	0.035	0.035	0.000	0.000	0.000	0.000
44	B	57	GLU	-1	-0.963	-0.974	55.568	-0.032	-0.032	0.000	0.000	0.000	0.000
45	B	58	ASP	-1	-0.799	-0.914	57.185	-0.027	-0.027	0.000	0.000	0.000	0.000
46	B	59	TYR	0	-0.020	-0.006	59.015	0.001	0.001	0.000	0.000	0.000	0.000
47	B	60	ASN	0	-0.068	-0.040	56.409	0.000	0.000	0.000	0.000	0.000	0.000
48	B	61	THR	0	-0.002	-0.011	60.140	0.001	0.001	0.000	0.000	0.000	0.000
49	B	62	LEU	0	0.011	0.006	62.337	0.001	0.001	0.000	0.000	0.000	0.000
50	B	63	LYS	1	0.878	0.922	61.677	0.025	0.025	0.000	0.000	0.000	0.000
51	B	64	ARG	1	0.946	0.978	60.231	0.027	0.027	0.000	0.000	0.000	0.000
52	B	65	GLU	-1	-0.780	-0.862	65.150	-0.021	-0.021	0.000	0.000	0.000	0.000
53	B	66	LEU	0	-0.045	-0.007	68.002	0.001	0.001	0.000	0.000	0.000	0.000
54	B	67	SER	0	-0.093	-0.057	66.312	0.000	0.000	0.000	0.000	0.000	0.000
55	B	68	ASP	-1	-0.882	-0.938	68.088	-0.021	-0.021	0.000	0.000	0.000	0.000
56	B	69	ARG	1	0.826	0.886	70.724	0.020	0.020	0.000	0.000	0.000	0.000
57	B	70	ASP	-1	-0.855	-0.919	72.023	-0.017	-0.017	0.000	0.000	0.000	0.000
58	B	71	ASP	-1	-0.877	-0.907	71.957	-0.017	-0.017	0.000	0.000	0.000	0.000
59	B	72	GLU	-1	-0.841	-0.928	73.972	-0.017	-0.017	0.000	0.000	0.000	0.000
60	B	73	VAL	0	-0.031	-0.021	76.719	0.001	0.001	0.000	0.000	0.000	0.000
61	B	74	LYS	1	0.749	0.856	73.160	0.018	0.018	0.000	0.000	0.000	0.000
62	B	75	ARG	1	0.940	0.942	74.236	0.017	0.017	0.000	0.000	0.000	0.000
63	B	76	LEU	0	0.023	0.015	79.906	0.000	0.000	0.000	0.000	0.000	0.000
64	B	77	ARG	1	0.906	0.968	79.365	0.015	0.015	0.000	0.000	0.000	0.000
65	B	78	GLU	-1	-0.866	-0.917	81.529	-0.014	-0.014	0.000	0.000	0.000	0.000
66	B	79	ASP	-1	-0.807	-0.904	84.098	-0.013	-0.013	0.000	0.000	0.000	0.000
67	B	80	ILE	0	-0.090	-0.046	86.361	0.000	0.000	0.000	0.000	0.000	0.000
68	B	81	ALA	0	-0.010	-0.013	87.655	0.000	0.000	0.000	0.000	0.000	0.000
69	B	82	LYS	1	0.767	0.867	84.545	0.013	0.013	0.000	0.000	0.000	0.000
70	B	83	GLU	-1	-0.876	-0.943	90.668	-0.011	-0.011	0.000	0.000	0.000	0.000
71	B	84	ASN	0	-0.037	-0.017	92.390	0.000	0.000	0.000	0.000	0.000	0.000
72	B	85	GLU	-1	-0.923	-0.943	92.311	-0.010	-0.010	0.000	0.000	0.000	0.000
73	B	86	LEU	0	-0.035	-0.029	93.705	0.000	0.000	0.000	0.000	0.000	0.000
74	B	87	ARG	1	0.775	0.863	96.675	0.010	0.010	0.000	0.000	0.000	0.000
75	B	88	THR	0	-0.002	0.016	97.946	0.000	0.000	0.000	0.000	0.000	0.000
76	B	89	LYS	1	0.894	0.918	99.197	0.009	0.009	0.000	0.000	0.000	0.000
77	B	90	ALA	0	-0.021	0.000	100.923	0.000	0.000	0.000	0.000	0.000	0.000
78	B	91	GLU	-1	-0.824	-0.903	101.795	-0.009	-0.009	0.000	0.000	0.000	0.000
79	B	92	GLU	-1	-0.851	-0.898	103.669	-0.008	-0.008	0.000	0.000	0.000	0.000
80	B	93	GLU	-1	-0.913	-0.939	104.926	-0.008	-0.008	0.000	0.000	0.000	0.000
81	B	94	ALA	0	-0.036	-0.021	106.821	0.000	0.000	0.000	0.000	0.000	0.000
82	B	95	ASP	-1	-0.893	-0.940	108.621	-0.008	-0.008	0.000	0.000	0.000	0.000
83	B	96	LYS	1	0.877	0.929	107.870	0.008	0.008	0.000	0.000	0.000	0.000
84	B	97	LEU	0	-0.039	-0.030	111.182	0.000	0.000	0.000	0.000	0.000	0.000
85	B	98	ASN	0	-0.093	-0.053	113.015	0.000	0.000	0.000	0.000	0.000	0.000
86	B	99	LYS	1	0.875	0.934	114.441	0.007	0.007	0.000	0.000	0.000	0.000
87	B	100	GLU	-1	-0.880	-0.949	114.787	-0.007	-0.007	0.000	0.000	0.000	0.000
88	B	101	VAL	0	-0.031	-0.010	116.918	0.000	0.000	0.000	0.000	0.000	0.000
89	B	102	GLU	-1	-0.933	-0.968	119.507	-0.006	-0.006	0.000	0.000	0.000	0.000
90	B	103	ASP	-1	-0.915	-0.941	121.980	-0.006	-0.006	0.000	0.000	0.000	0.000
91	B	104	LEU	0	0.003	0.007	120.105	0.000	0.000	0.000	0.000	0.000	0.000
92	B	105	THR	0	-0.049	-0.041	122.457	0.000	0.000	0.000	0.000	0.000	0.000
93	B	106	ALA	0	0.073	0.042	125.140	0.000	0.000	0.000	0.000	0.000	0.000
94	B	107	SER	0	0.037	0.020	127.069	0.000	0.000	0.000	0.000	0.000	0.000
95	B	108	LEU	0	-0.064	-0.022	124.833	0.000	0.000	0.000	0.000	0.000	0.000
96	B	109	PHE	0	-0.048	-0.044	127.117	0.000	0.000	0.000	0.000	0.000	0.000
97	B	110	ASP	-1	-0.952	-0.954	130.764	-0.005	-0.005	0.000	0.000	0.000	0.000
98	B	111	GLU	-1	-0.894	-0.958	131.579	-0.005	-0.005	0.000	0.000	0.000	0.000
99	B	112	ALA	0	-0.033	-0.008	131.911	0.000	0.000	0.000	0.000	0.000	0.000
100	B	113	ASN	0	-0.052	-0.046	133.800	0.000	0.000	0.000	0.000	0.000	0.000
101	B	114	ASN	0	0.002	0.009	136.457	0.000	0.000	0.000	0.000	0.000	0.000
102	B	115	MET	0	0.023	0.012	134.265	0.000	0.000	0.000	0.000	0.000	0.000
103	B	116	VAL	0	-0.071	-0.024	137.085	0.000	0.000	0.000	0.000	0.000	0.000
104	B	117	ALA	0	-0.023	-0.022	139.758	0.000	0.000	0.000	0.000	0.000	0.000
105	B	118	ASP	-1	-0.813	-0.900	141.813	-0.005	-0.005	0.000	0.000	0.000	0.000
106	B	119	ALA	0	0.090	0.051	142.541	0.000	0.000	0.000	0.000	0.000	0.000
107	B	120	ARG	1	0.888	0.924	141.430	0.005	0.005	0.000	0.000	0.000	0.000
108	B	121	LYS	1	0.850	0.921	143.810	0.005	0.005	0.000	0.000	0.000	0.000
109	B	122	GLU	-1	-0.926	-0.959	145.935	-0.004	-0.004	0.000	0.000	0.000	0.000
110	B	123	LYS	1	0.793	0.907	148.187	0.005	0.005	0.000	0.000	0.000	0.000
111	B	124	TYR	0	0.019	0.011	150.131	0.000	0.000	0.000	0.000	0.000	0.000
112	B	125	ALA	0	0.024	0.001	152.087	0.000	0.000	0.000	0.000	0.000	0.000
113	B	126	ILE	0	0.027	0.010	152.397	0.000	0.000	0.000	0.000	0.000	0.000
114	B	127	GLU	-1	-0.836	-0.934	151.886	-0.004	-0.004	0.000	0.000	0.000	0.000
115	B	128	ILE	0	-0.076	-0.025	155.693	0.000	0.000	0.000	0.000	0.000	0.000
116	B	129	LEU	0	0.024	0.000	157.941	0.000	0.000	0.000	0.000	0.000	0.000
117	B	130	ASN	0	-0.002	0.012	159.004	0.000	0.000	0.000	0.000	0.000	0.000
118	B	131	LYS	1	1.007	1.016	156.179	0.004	0.004	0.000	0.000	0.000	0.000
119	B	132	ARG	1	0.941	0.981	162.250	0.004	0.004	0.000	0.000	0.000	0.000
120	B	133	LEU	0	0.005	0.016	163.250	0.000	0.000	0.000	0.000	0.000	0.000
121	B	134	THR	0	0.001	-0.027	163.442	0.000	0.000	0.000	0.000	0.000	0.000
122	B	135	GLU	-1	-0.825	-0.905	166.124	-0.004	-0.004	0.000	0.000	0.000	0.000
123	B	136	GLN	0	-0.078	-0.037	167.880	0.000	0.000	0.000	0.000	0.000	0.000
124	B	137	LEU	0	-0.010	0.020	168.896	0.000	0.000	0.000	0.000	0.000	0.000
125	B	138	ARG	1	0.906	0.931	167.353	0.004	0.004	0.000	0.000	0.000	0.000
126	B	139	GLU	-1	-0.889	-0.936	172.410	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	140	LYS	1	0.811	0.900	172.969	0.003	0.003	0.000	0.000	0.000	0.000
128	B	141	ASP	-1	-0.849	-0.944	173.353	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	142	THR	0	-0.045	-0.016	176.539	0.000	0.000	0.000	0.000	0.000	0.000
130	B	143	LEU	0	-0.016	-0.003	178.845	0.000	0.000	0.000	0.000	0.000	0.000
131	B	144	LEU	0	0.063	0.042	178.640	0.000	0.000	0.000	0.000	0.000	0.000
132	B	145	ASP	-1	-0.915	-0.939	179.746	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	146	THR	0	-0.065	-0.036	182.099	0.000	0.000	0.000	0.000	0.000	0.000
134	B	147	LEU	0	0.000	-0.005	184.145	0.000	0.000	0.000	0.000	0.000	0.000
135	B	148	THR	0	-0.046	-0.029	183.769	0.000	0.000	0.000	0.000	0.000	0.000
136	B	149	LEU	0	-0.030	-0.033	186.425	0.000	0.000	0.000	0.000	0.000	0.000
137	B	150	GLN	0	-0.012	-0.018	187.783	0.000	0.000	0.000	0.000	0.000	0.000
138	B	151	LEU	0	0.016	0.005	188.945	0.000	0.000	0.000	0.000	0.000	0.000
139	B	152	LYS	1	0.942	0.981	188.839	0.003	0.003	0.000	0.000	0.000	0.000
140	B	153	ASN	0	0.001	0.000	192.143	0.000	0.000	0.000	0.000	0.000	0.000
141	B	154	LEU	0	0.060	0.031	194.602	0.000	0.000	0.000	0.000	0.000	0.000
142	B	155	LYS	1	0.899	0.964	192.907	0.003	0.003	0.000	0.000	0.000	0.000
143	B	156	LYS	1	0.978	0.979	196.734	0.003	0.003	0.000	0.000	0.000	0.000
144	B	157	VAL	0	0.038	0.008	198.605	0.000	0.000	0.000	0.000	0.000	0.000
145	B	158	MET	0	-0.040	-0.024	199.855	0.000	0.000	0.000	0.000	0.000	0.000
146	B	159	HIS	0	-0.057	-0.007	198.964	0.000	0.000	0.000	0.000	0.000	0.000
147	B	160	SER	0	-0.073	-0.046	202.610	0.000	0.000	0.000	0.000	0.000	0.000
148	B	161	LEU	0	-0.041	-0.010	204.961	0.000	0.000	0.000	0.000	0.000	0.000
149	B	162	ASP	-1	-0.922	-0.947	206.543	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:14:SER)